REMARK Name = BDB050978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.071 0.309 2.425 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.596 -0.382 1.206 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.886 -0.025 0.912 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.335 0.684 1.473 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.031 -1.299 0.603 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.642 -0.468 -0.269 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.017 0.078 -1.574 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.876 1.618 -1.632 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.233 2.324 -1.443 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.250 3.708 -2.078 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.049 3.629 -3.591 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.159 2.462 -4.023 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.172 2.056 -2.935 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.888 -2.009 -0.354 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.727 -2.735 -0.763 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -0.952 -2.311 -0.327 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.462 -2.607 0.950 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.647 -1.906 1.335 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.095 -2.431 2.022 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.719 -4.129 0.882 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -4.605 -4.646 -0.273 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.024 -4.076 -0.254 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.670 -6.178 -0.215 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.519 0.055 2.309 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.773 -0.920 2.425 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.284 0.743 1.377 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.843 1.702 0.748 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.716 0.178 1.186 0.00 0.00 +0.170 C ATOM 29 N LIG 1 4.402 0.829 0.064 0.00 0.00 -0.251 N ATOM 30 C LIG 1 4.166 0.429 -1.241 0.00 0.00 +0.404 C ATOM 31 O LIG 1 4.495 1.086 -2.220 0.00 0.00 -0.226 OA ATOM 32 C LIG 1 4.854 2.201 0.250 0.00 0.00 +0.147 C ATOM 33 C LIG 1 5.231 2.560 1.669 0.00 0.00 -0.027 A ATOM 34 C LIG 1 5.064 1.658 2.733 0.00 0.00 -0.040 A ATOM 35 C LIG 1 5.434 2.034 4.032 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.944 3.307 4.279 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.097 4.211 3.231 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.742 3.840 1.933 0.00 0.00 +0.005 A ATOM 39 C LIG 1 4.549 0.268 2.469 0.00 0.00 +0.067 C BRANCH 30 40 ATOM 40 O LIG 1 3.539 -0.773 -1.300 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 3.143 -1.356 -2.568 0.00 0.00 +0.107 C ATOM 42 C LIG 1 2.471 -2.684 -2.188 0.00 0.00 +0.055 C ATOM 43 C LIG 1 2.114 -0.475 -3.281 0.00 0.00 +0.055 C ATOM 44 C LIG 1 4.356 -1.657 -3.453 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.266 1.799 2.644 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -1.439 2.021 4.854 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -1.476 2.033 3.517 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 16